13-methyl-14-phenyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one

• ChemBase ID: 187104
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c12c(c(oc1cc1c(c3c(c(=O)o1)CCC3)c2)C)c1ccccc1
• Canonical SMILES: Cc1oc2c(c1c1ccccc1)cc1c(c2)oc(=O)c2c1CCC2
• InChI: InChI=1S/C21H16O3/c1-12-20(13-6-3-2-4-7-13)17-10-16-14-8-5-9-15(14)21(22)24-18(16)11-19(17)23-12/h2-4,6-7,10-11H,5,8-9H2,1H3
• InChIKey: URNLXYAITJMFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methyl-14-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
• IUPAC Traditional name: 13-methyl-14-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2(6),10,13,15-pentaen-7-one

Database IDs

• PubChem SID: 164243014
• PubChem CID: 707690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4650574
• LogD (pH = 7.4): 4.4650574
• Log P: 4.4650574
• Molar Refractivity: 92.1135 cm^3
• Polarizability: 37.655617 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds